4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide

C21H26BrN5O — CID 19293753

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)n1
InChIInChI=1S/C21H26BrN5O/c1-14-12-15(2)26(24-14)11-5-10-23-21(28)19-8-6-18(7-9-19)13-27-17(4)20(22)16(3)25-27/h6-9,12H,5,10-11,13H2,1-4H3,(H,23,28)
InChIKeyJTBMNGZIAMCYHE-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.94
Rot. Bonds7

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide (PubChem CID 19293753) has the molecular formula C21H26BrN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
PubChem CID19293753
Molecular FormulaC21H26BrN5O
Molecular Weight444.38 g/mol
Exact Mass443.13
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)n1
InChIInChI=1S/C21H26BrN5O/c1-14-12-15(2)26(24-14)11-5-10-23-21(28)19-8-6-18(7-9-19)13-27-17(4)20(22)16(3)25-27/h6-9,12H,5,10-11,13H2,1-4H3,(H,23,28)
InChIKeyJTBMNGZIAMCYHE-UHFFFAOYSA-N
XLogP3.94
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327860
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
CID 30881756
3-bromo-4-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 103841414
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
3-(chloromethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 43470690
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-hydroxybenzamide
CID 103830443
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19330134
4-[(2,6-dimethylphenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293754
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-enylbenzamide
CID 35529506

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide (CID 19293753) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide is Cc1cc(C)n(CCCNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)n1.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide?
The InChIKey is JTBMNGZIAMCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O/c1-14-12-15(2)26(24-14)11-5-10-23-21(28)19-8-6-18(7-9-19)13-27-17(4)20(22)16(3)25-27/h6-9,12H,5,10-11,13H2,1-4H3,(H,23,28).
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide has a molecular weight of 444.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19293753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).